4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide

C20H23N5O2S2 — CID 142825072

IUPAC4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide
SMILESN#Cc1ccc(-c2cnc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)s2)cc1
InChIInChI=1S/C20H23N5O2S2/c21-13-15-1-3-16(4-2-15)17-14-23-19(28-17)24-7-9-25(10-8-24)29-20(18(22)26)5-11-27-12-6-20/h1-4,14H,5-12H2,(H2,22,26)
InChIKeyYCBAPDBXEGXBLU-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.49
Rot. Bonds5

About 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide

4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide (PubChem CID 142825072) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide
PubChem CID142825072
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide
SMILESN#Cc1ccc(-c2cnc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)s2)cc1
InChIInChI=1S/C20H23N5O2S2/c21-13-15-1-3-16(4-2-15)17-14-23-19(28-17)24-7-9-25(10-8-24)29-20(18(22)26)5-11-27-12-6-20/h1-4,14H,5-12H2,(H2,22,26)
InChIKeyYCBAPDBXEGXBLU-UHFFFAOYSA-N
XLogP2.49
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide;prop-1-yne
CID 142824936
3-(2-morpholin-4-yl-1,3-thiazole-5-carbonyl)benzonitrile
CID 146570760
4-[2-[5-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]benzonitrile
CID 50924132
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907698
(2S)-2-[(1Z,2S)-1-amino-1-(aminohydrazinylidene)-3-[4-(2-piperidin-1-yl-1,3-thiazol-5-yl)phenyl]propan-2-yl]pentanoic acid
CID 144957833
4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 60870023
2-(4-chlorophenyl)-2-[4-(5-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 133359105
4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
CID 102342006
1-[5-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 88990060
1-[5-(3-methylsulfanylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 67452061
1-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907745

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide?
The IUPAC name of 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide (CID 142825072) is 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide is N#Cc1ccc(-c2cnc(N3CCN(SC4(C(N)=O)CCOCC4)CC3)s2)cc1.
What is the InChIKey of 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide?
The InChIKey is YCBAPDBXEGXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c21-13-15-1-3-16(4-2-15)17-14-23-19(28-17)24-7-9-25(10-8-24)29-20(18(22)26)5-11-27-12-6-20/h1-4,14H,5-12H2,(H2,22,26).
What are the key properties of 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide?
4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyloxane-4-carboxamide is sourced from PubChem (CID 142825072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).